Electronic and magnetic properties of the two-dimensional C4H-type polymer with strain effects, intrinsic defects and foreign atom substitutions

文献情報

出版日 2012-01-06

DOI 10.1039/C2CP23494G

インパクトファクター 3.676

著者

Yandong Ma, Ying Dai, Meng Guo, Chengwang Niu, Zhenkui Zhang, Baibiao Huang

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要旨

Following the two-dimensional periodic single-layer sheet successful synthesized experimentally very recently [Adv. Mater., 2011, 23, 4497], we present systematically the electronic and magnetic properties of this novel polymer (referred to as C4H) without and with strain-modifying, vacancy-doping, and nonmetal element (B, N, and P) doping by means of first-principles calculations. It was found that: (a) the C4H sheet is a nonmagnetic semiconductor with a wide indirect band gap. (b) The atomic structure, binding energies and electronic properties of the C4H sheet could be significantly modified by applying strain. (c) Vacancy defects can lead to intrinsic magnetism in C4H and, surprisingly, the induced spin polarization has large spatial extension; especially, room-temperature ferromagnetism in H vacancies-doped case is quite feasible. (d) Substitution of B, P and N at the unhydrogenated C site could form a local magnetic moment, whereas no spin-polarization could be induced for that with N at the hydrogenated C site. The present study provides theoretical insight leading to a better understanding of novel 2D structures, and further experimental studies are expected to confirm the attractive predictions.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.